Materials Data on Li2V3O8 by Materials Project

Abstract

Li2V3O8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. There are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.14 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.12 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.13 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.83–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+4.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V+4.67+ atoms.